REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ccy_1_B DATA FIRST_RESID 2 DATA SEQUENCE QSKPEDLLKL RQGLMQTLKS QWVPIAGFAA GKADLPADAA QRAENMAMVA DATA SEQUENCE KLAPIGWAKG TEALPNGETK PEAFGSKSAE FLEGWKALAT ESTKLAAAAK DATA SEQUENCE AGPDALKAQA AATGKVCKAC HEEFKQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.989 176.000 -0.018 0.000 1.003 2 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 2 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 3 S N 1.240 116.928 115.700 -0.019 0.000 3.080 3 S HA -0.023 4.476 4.470 0.050 0.000 0.790 3 S C -0.725 173.859 174.600 -0.026 0.000 0.736 3 S CA 0.524 58.710 58.200 -0.023 0.000 1.493 3 S CB -1.040 62.144 63.200 -0.026 0.000 1.047 3 S HN 0.798 nan 8.310 nan 0.000 0.709 4 K N 3.625 124.010 120.400 -0.025 0.000 2.355 4 K HA 0.201 4.550 4.320 0.050 0.000 0.270 4 K C -1.739 174.842 176.600 -0.032 0.000 1.003 4 K CA -1.804 54.467 56.287 -0.026 0.000 0.957 4 K CB 0.193 32.680 32.500 -0.022 0.000 0.939 4 K HN 0.169 nan 8.250 nan 0.000 0.482 5 P HA -0.220 nan 4.420 nan 0.000 0.216 5 P C 0.339 177.614 177.300 -0.042 0.000 1.153 5 P CA 1.451 64.526 63.100 -0.041 0.000 0.858 5 P CB 0.236 31.913 31.700 -0.038 0.000 0.789 6 E N -0.802 119.378 120.200 -0.033 0.000 2.106 6 E HA -0.154 4.225 4.350 0.050 0.000 0.192 6 E C 1.698 178.276 176.600 -0.035 0.000 0.984 6 E CA 1.082 57.463 56.400 -0.031 0.000 0.806 6 E CB -1.048 28.639 29.700 -0.023 0.000 0.750 6 E HN 0.267 nan 8.360 nan 0.000 0.458 7 D N 0.170 120.549 120.400 -0.034 0.000 2.178 7 D HA -0.100 4.570 4.640 0.050 0.000 0.201 7 D C 1.805 178.074 176.300 -0.050 0.000 0.980 7 D CA 0.749 54.727 54.000 -0.036 0.000 0.842 7 D CB -0.039 40.742 40.800 -0.031 0.000 0.948 7 D HN 0.184 nan 8.370 nan 0.000 0.472 8 L N -0.170 121.019 121.223 -0.058 0.000 2.131 8 L HA -0.063 4.306 4.340 0.050 0.000 0.206 8 L C 2.287 179.093 176.870 -0.106 0.000 1.087 8 L CA 0.293 55.085 54.840 -0.079 0.000 0.767 8 L CB -0.178 41.837 42.059 -0.074 0.000 0.917 8 L HN 0.055 nan 8.230 nan 0.000 0.441 9 L N 0.148 121.319 121.223 -0.087 0.000 2.156 9 L HA -0.173 4.197 4.340 0.050 0.000 0.208 9 L C 2.511 179.329 176.870 -0.087 0.000 1.095 9 L CA 1.638 56.421 54.840 -0.095 0.000 0.770 9 L CB -0.410 41.612 42.059 -0.062 0.000 0.914 9 L HN 0.092 nan 8.230 nan 0.000 0.439 10 K N -0.561 119.801 120.400 -0.063 0.000 2.057 10 K HA -0.204 4.146 4.320 0.050 0.000 0.207 10 K C 2.178 178.741 176.600 -0.061 0.000 1.049 10 K CA 1.802 58.059 56.287 -0.049 0.000 0.931 10 K CB -0.259 32.220 32.500 -0.035 0.000 0.714 10 K HN 0.439 nan 8.250 nan 0.000 0.440 11 L N 0.900 122.076 121.223 -0.079 0.000 2.017 11 L HA -0.192 4.177 4.340 0.050 0.000 0.208 11 L C 2.728 179.523 176.870 -0.126 0.000 1.073 11 L CA 1.320 56.109 54.840 -0.086 0.000 0.745 11 L CB -0.333 41.671 42.059 -0.093 0.000 0.894 11 L HN 0.208 nan 8.230 nan 0.000 0.432 12 R N -0.379 120.000 120.500 -0.200 0.000 2.073 12 R HA -0.211 4.159 4.340 0.050 0.000 0.234 12 R C 2.164 178.353 176.300 -0.185 0.000 1.134 12 R CA 2.085 57.983 56.100 -0.338 0.000 0.952 12 R CB -0.304 29.630 30.300 -0.610 0.000 0.850 12 R HN 0.536 nan 8.270 nan 0.000 0.433 13 Q N -0.828 118.914 119.800 -0.096 0.000 2.230 13 Q HA -0.026 4.344 4.340 0.050 0.000 0.202 13 Q C 1.983 177.993 176.000 0.018 0.000 0.963 13 Q CA 1.020 56.818 55.803 -0.007 0.000 0.866 13 Q CB 0.042 28.779 28.738 -0.002 0.000 0.931 13 Q HN 0.561 nan 8.270 nan 0.000 0.452 14 G N 1.098 109.896 108.800 -0.003 0.000 2.433 14 G HA2 -0.227 3.763 3.960 0.050 0.000 0.216 14 G HA3 -0.227 3.763 3.960 0.050 0.000 0.216 14 G C 1.369 176.281 174.900 0.020 0.000 1.186 14 G CA 0.398 45.502 45.100 0.005 0.000 0.779 14 G HN 0.187 nan 8.290 nan 0.000 0.543 15 L N 0.017 121.242 121.223 0.004 0.000 2.083 15 L HA -0.067 4.303 4.340 0.050 0.000 0.209 15 L C 3.068 179.985 176.870 0.079 0.000 1.083 15 L CA 0.626 55.479 54.840 0.022 0.000 0.752 15 L CB -0.241 41.808 42.059 -0.017 0.000 0.899 15 L HN 0.173 nan 8.230 nan 0.000 0.433 16 M N -0.991 118.684 119.600 0.124 0.000 2.132 16 M HA -0.175 4.335 4.480 0.050 0.000 0.263 16 M C 2.281 178.677 176.300 0.159 0.000 1.065 16 M CA 1.546 56.967 55.300 0.202 0.000 1.122 16 M CB -1.034 31.723 32.600 0.261 0.000 1.365 16 M HN 0.258 nan 8.290 nan 0.000 0.411 17 Q N -0.599 119.270 119.800 0.115 0.000 2.167 17 Q HA -0.074 4.295 4.340 0.050 0.000 0.202 17 Q C 2.037 178.095 176.000 0.097 0.000 0.970 17 Q CA 1.622 57.485 55.803 0.100 0.000 0.855 17 Q CB -0.783 27.998 28.738 0.072 0.000 0.911 17 Q HN 0.509 nan 8.270 nan 0.000 0.438 18 T N 1.909 116.513 114.554 0.083 0.000 2.821 18 T HA -0.113 4.267 4.350 0.050 0.000 0.267 18 T C 1.894 176.656 174.700 0.104 0.000 1.046 18 T CA 0.831 62.977 62.100 0.077 0.000 1.139 18 T CB -0.243 68.657 68.868 0.055 0.000 0.871 18 T HN 0.122 nan 8.240 nan 0.000 0.454 19 L N 1.413 122.710 121.223 0.124 0.000 2.046 19 L HA 0.020 4.390 4.340 0.050 0.000 0.208 19 L C 2.309 179.299 176.870 0.202 0.000 1.077 19 L CA 1.848 56.776 54.840 0.147 0.000 0.747 19 L CB -0.454 41.696 42.059 0.152 0.000 0.896 19 L HN 0.061 nan 8.230 nan 0.000 0.432 20 K N -0.801 119.721 120.400 0.202 0.000 2.057 20 K HA -0.151 4.199 4.320 0.050 0.000 0.206 20 K C 2.221 178.949 176.600 0.214 0.000 1.050 20 K CA 1.409 57.848 56.287 0.253 0.000 0.935 20 K CB -0.156 32.465 32.500 0.201 0.000 0.715 20 K HN 0.606 nan 8.250 nan 0.000 0.439 21 S N 0.439 116.228 115.700 0.149 0.000 2.383 21 S HA -0.162 4.338 4.470 0.050 0.000 0.229 21 S C 1.876 176.546 174.600 0.117 0.000 1.030 21 S CA 0.848 59.113 58.200 0.109 0.000 1.002 21 S CB -0.208 63.039 63.200 0.078 0.000 0.829 21 S HN 0.292 nan 8.310 nan 0.000 0.467 22 Q N -0.204 119.688 119.800 0.152 0.000 2.187 22 Q HA 0.078 4.447 4.340 0.050 0.000 0.199 22 Q C 1.773 177.903 176.000 0.216 0.000 0.957 22 Q CA 0.928 56.822 55.803 0.152 0.000 0.857 22 Q CB -0.501 28.326 28.738 0.147 0.000 0.929 22 Q HN 0.884 nan 8.270 nan 0.000 0.453 23 W N 0.496 121.826 121.300 0.050 0.000 2.453 23 W HA -0.077 4.596 4.660 0.022 0.000 0.289 23 W C 1.530 178.082 176.519 0.055 0.000 1.215 23 W CA 0.690 58.067 57.345 0.052 0.000 1.297 23 W CB 0.145 29.640 29.460 0.057 0.000 1.113 23 W HN -0.122 nan 8.180 nan 0.000 0.551 24 V N 2.551 122.429 119.914 -0.060 0.000 2.282 24 V HA -0.286 3.863 4.120 0.050 0.000 0.249 24 V C -0.585 175.369 176.094 -0.234 0.000 1.057 24 V CA 2.516 64.692 62.300 -0.206 0.000 1.032 24 V CB -1.977 29.835 31.823 -0.018 0.000 0.645 24 V HN 0.009 nan 8.190 nan 0.000 0.447 25 P HA -0.149 nan 4.420 nan 0.000 0.216 25 P C 1.714 178.936 177.300 -0.130 0.000 1.150 25 P CA 1.622 64.666 63.100 -0.094 0.000 0.837 25 P CB -0.017 31.653 31.700 -0.050 0.000 0.786 26 I N -1.250 119.182 120.570 -0.230 0.000 2.406 26 I HA -0.145 4.054 4.170 0.050 0.000 0.249 26 I C 2.285 178.147 176.117 -0.425 0.000 1.122 26 I CA 1.004 62.163 61.300 -0.235 0.000 1.431 26 I CB -0.726 37.174 38.000 -0.167 0.000 1.087 26 I HN -0.107 nan 8.210 nan 0.000 0.424 27 A N 1.138 123.427 122.820 -0.884 0.000 1.908 27 A HA -0.137 4.213 4.320 0.050 0.000 0.218 27 A C 2.419 179.818 177.584 -0.309 0.000 1.181 27 A CA 1.986 53.560 52.037 -0.772 0.000 0.627 27 A CB -1.387 17.093 19.000 -0.865 0.000 0.818 27 A HN 0.452 nan 8.150 nan 0.000 0.445 28 G N -1.179 107.479 108.800 -0.236 0.000 2.404 28 G HA2 -0.194 3.796 3.960 0.050 0.000 0.215 28 G HA3 -0.194 3.796 3.960 0.050 0.000 0.215 28 G C 1.451 176.331 174.900 -0.033 0.000 1.174 28 G CA 1.143 46.183 45.100 -0.100 0.000 0.780 28 G HN 0.517 nan 8.290 nan 0.000 0.537 29 F N 2.668 122.534 119.950 -0.141 0.000 2.095 29 F HA 0.042 4.600 4.527 0.051 0.000 0.298 29 F C 2.687 178.436 175.800 -0.086 0.000 1.104 29 F CA 1.297 59.239 58.000 -0.096 0.000 1.232 29 F CB -0.513 38.431 39.000 -0.095 0.000 0.987 29 F HN 0.216 nan 8.300 nan 0.000 0.475 30 A N 0.132 122.760 122.820 -0.321 0.000 2.019 30 A HA 0.076 4.426 4.320 0.050 0.000 0.219 30 A C 2.205 179.619 177.584 -0.284 0.000 1.164 30 A CA 1.465 53.275 52.037 -0.379 0.000 0.644 30 A CB -1.387 17.520 19.000 -0.155 0.000 0.805 30 A HN 0.529 nan 8.150 nan 0.000 0.449 31 A N -1.903 120.792 122.820 -0.208 0.000 2.275 31 A HA 0.444 4.793 4.320 0.050 0.000 0.212 31 A C 1.605 179.107 177.584 -0.138 0.000 1.201 31 A CA 1.026 52.980 52.037 -0.137 0.000 0.843 31 A CB -0.731 18.214 19.000 -0.090 0.000 0.873 31 A HN 1.847 nan 8.150 nan 0.000 0.492 32 G N -0.272 108.417 108.800 -0.185 0.000 2.182 32 G HA2 -0.247 3.743 3.960 0.050 0.000 0.248 32 G HA3 -0.247 3.743 3.960 0.050 0.000 0.248 32 G C 0.512 175.371 174.900 -0.069 0.000 1.042 32 G CA 0.695 45.712 45.100 -0.138 0.000 0.775 32 G HN 0.519 nan 8.290 nan 0.000 0.501 33 K N -0.832 119.537 120.400 -0.052 0.000 2.402 33 K HA 0.614 4.964 4.320 0.050 0.000 0.203 33 K C 0.815 177.415 176.600 0.001 0.000 1.077 33 K CA 0.696 56.969 56.287 -0.024 0.000 1.051 33 K CB 1.062 33.544 32.500 -0.030 0.000 0.907 33 K HN 0.853 nan 8.250 nan 0.000 0.554 34 A N 0.609 123.447 122.820 0.030 0.000 2.602 34 A HA 0.412 4.762 4.320 0.050 0.000 0.290 34 A C -1.645 176.026 177.584 0.145 0.000 1.114 34 A CA -0.897 51.178 52.037 0.063 0.000 0.683 34 A CB 1.045 20.069 19.000 0.040 0.000 1.281 34 A HN -0.055 nan 8.150 nan 0.000 0.416 35 D N 0.105 120.565 120.400 0.099 0.000 2.354 35 D HA 0.378 5.048 4.640 0.050 0.000 0.247 35 D C -0.079 176.236 176.300 0.026 0.000 1.138 35 D CA -0.137 53.921 54.000 0.097 0.000 0.958 35 D CB 1.159 41.975 40.800 0.027 0.000 1.144 35 D HN 0.453 nan 8.370 nan 0.000 0.458 36 L N 2.466 123.590 121.223 -0.166 0.000 2.477 36 L HA 0.193 4.563 4.340 0.050 0.000 0.272 36 L C -2.296 174.381 176.870 -0.321 0.000 1.157 36 L CA -0.755 53.707 54.840 -0.630 0.000 0.889 36 L CB -0.025 41.638 42.059 -0.660 0.000 1.158 36 L HN 0.087 nan 8.230 nan 0.000 0.473 37 P HA 0.168 nan 4.420 nan 0.000 0.271 37 P C -0.075 177.135 177.300 -0.150 0.000 1.220 37 P CA -0.124 62.885 63.100 -0.152 0.000 0.768 37 P CB 1.167 32.801 31.700 -0.111 0.000 0.848 38 A N 3.061 125.820 122.820 -0.101 0.000 2.066 38 A HA -0.099 4.251 4.320 0.050 0.000 0.218 38 A C 1.054 178.600 177.584 -0.064 0.000 1.157 38 A CA 1.163 53.149 52.037 -0.085 0.000 0.670 38 A CB -0.713 18.252 19.000 -0.059 0.000 0.804 38 A HN 0.597 nan 8.150 nan 0.000 0.453 39 D N -0.627 119.742 120.400 -0.052 0.000 2.460 39 D HA 0.437 5.107 4.640 0.050 0.000 0.229 39 D C 1.128 177.411 176.300 -0.028 0.000 1.170 39 D CA 0.466 54.448 54.000 -0.031 0.000 0.827 39 D CB -0.280 40.510 40.800 -0.017 0.000 0.973 39 D HN 0.210 nan 8.370 nan 0.000 0.496 40 A N 1.172 123.963 122.820 -0.048 0.000 1.892 40 A HA -0.077 4.273 4.320 0.050 0.000 0.218 40 A C 2.385 179.971 177.584 0.004 0.000 1.188 40 A CA 2.199 54.218 52.037 -0.031 0.000 0.631 40 A CB -0.944 18.012 19.000 -0.073 0.000 0.822 40 A HN 0.415 nan 8.150 nan 0.000 0.447 41 A N -0.754 122.064 122.820 -0.003 0.000 1.908 41 A HA -0.217 4.133 4.320 0.050 0.000 0.218 41 A C 2.081 179.677 177.584 0.020 0.000 1.181 41 A CA 2.015 54.060 52.037 0.013 0.000 0.627 41 A CB -0.588 18.414 19.000 0.003 0.000 0.818 41 A HN 0.616 nan 8.150 nan 0.000 0.445 42 Q N -0.285 119.524 119.800 0.014 0.000 2.079 42 Q HA -0.068 4.302 4.340 0.050 0.000 0.200 42 Q C 2.162 178.181 176.000 0.033 0.000 0.974 42 Q CA 1.544 57.358 55.803 0.019 0.000 0.840 42 Q CB -0.287 28.458 28.738 0.011 0.000 0.898 42 Q HN 0.638 nan 8.270 nan 0.000 0.430 43 R N 0.311 120.834 120.500 0.039 0.000 2.081 43 R HA -0.054 4.316 4.340 0.050 0.000 0.235 43 R C 2.231 178.583 176.300 0.087 0.000 1.131 43 R CA 1.295 57.433 56.100 0.064 0.000 0.960 43 R CB -0.458 29.885 30.300 0.071 0.000 0.856 43 R HN 0.317 nan 8.270 nan 0.000 0.436 44 A N 1.151 124.023 122.820 0.087 0.000 1.929 44 A HA -0.141 4.209 4.320 0.050 0.000 0.216 44 A C 1.865 179.488 177.584 0.064 0.000 1.176 44 A CA 1.041 53.137 52.037 0.099 0.000 0.628 44 A CB -0.216 18.838 19.000 0.091 0.000 0.816 44 A HN 0.284 nan 8.150 nan 0.000 0.444 45 E N 0.265 120.493 120.200 0.047 0.000 2.085 45 E HA -0.197 4.183 4.350 0.050 0.000 0.194 45 E C 1.664 178.284 176.600 0.034 0.000 0.994 45 E CA 1.167 57.587 56.400 0.034 0.000 0.801 45 E CB -0.248 29.466 29.700 0.025 0.000 0.743 45 E HN 0.555 nan 8.360 nan 0.000 0.453 46 N N 0.755 119.479 118.700 0.041 0.000 2.069 46 N HA -0.172 4.598 4.740 0.050 0.000 0.191 46 N C 1.858 177.396 175.510 0.047 0.000 1.031 46 N CA 1.248 54.323 53.050 0.041 0.000 0.852 46 N CB -0.279 38.236 38.487 0.046 0.000 1.018 46 N HN 0.194 nan 8.380 nan 0.000 0.423 47 M N 0.640 120.278 119.600 0.064 0.000 2.080 47 M HA -0.129 4.381 4.480 0.050 0.000 0.260 47 M C 2.172 178.495 176.300 0.038 0.000 1.068 47 M CA 1.745 57.083 55.300 0.064 0.000 1.109 47 M CB -0.233 32.411 32.600 0.074 0.000 1.342 47 M HN 0.170 nan 8.290 nan 0.000 0.405 48 A N -0.282 122.557 122.820 0.031 0.000 2.014 48 A HA -0.105 4.245 4.320 0.050 0.000 0.218 48 A C 2.068 179.659 177.584 0.011 0.000 1.163 48 A CA 1.241 53.289 52.037 0.019 0.000 0.652 48 A CB -0.570 18.440 19.000 0.016 0.000 0.808 48 A HN 0.482 nan 8.150 nan 0.000 0.449 49 M N -0.828 118.778 119.600 0.010 0.000 2.175 49 M HA -0.101 4.409 4.480 0.050 0.000 0.264 49 M C 2.017 178.310 176.300 -0.012 0.000 1.063 49 M CA 1.139 56.438 55.300 -0.001 0.000 1.119 49 M CB -0.416 32.185 32.600 0.002 0.000 1.377 49 M HN 0.227 nan 8.290 nan 0.000 0.415 50 V N 0.655 120.569 119.914 0.000 0.000 2.407 50 V HA -0.251 3.899 4.120 0.050 0.000 0.248 50 V C 2.699 178.759 176.094 -0.055 0.000 1.055 50 V CA 1.943 64.234 62.300 -0.015 0.000 1.049 50 V CB -1.212 30.626 31.823 0.025 0.000 0.662 50 V HN 0.509 nan 8.190 nan 0.000 0.455 51 A N -0.130 122.684 122.820 -0.010 0.000 1.892 51 A HA -0.294 4.055 4.320 0.050 0.000 0.218 51 A C 2.302 179.844 177.584 -0.069 0.000 1.188 51 A CA 2.281 54.333 52.037 0.025 0.000 0.631 51 A CB -0.478 18.581 19.000 0.100 0.000 0.822 51 A HN 0.544 nan 8.150 nan 0.000 0.447 52 K N -0.670 119.699 120.400 -0.052 0.000 2.097 52 K HA 0.030 4.380 4.320 0.050 0.000 0.205 52 K C 1.750 178.287 176.600 -0.106 0.000 1.050 52 K CA 1.257 57.505 56.287 -0.064 0.000 0.938 52 K CB -0.274 32.205 32.500 -0.035 0.000 0.718 52 K HN 0.488 nan 8.250 nan 0.000 0.442 53 L N 0.044 121.198 121.223 -0.116 0.000 2.270 53 L HA -0.000 4.369 4.340 0.050 0.000 0.210 53 L C 2.418 179.161 176.870 -0.212 0.000 1.104 53 L CA 0.365 55.130 54.840 -0.124 0.000 0.804 53 L CB -0.448 41.559 42.059 -0.086 0.000 0.937 53 L HN 0.137 nan 8.230 nan 0.000 0.450 54 A N 1.097 123.692 122.820 -0.374 0.000 1.958 54 A HA -0.176 4.174 4.320 0.050 0.000 0.221 54 A C -0.151 177.147 177.584 -0.475 0.000 1.178 54 A CA 1.827 53.483 52.037 -0.635 0.000 0.642 54 A CB -1.744 16.274 19.000 -1.637 0.000 0.816 54 A HN 0.281 nan 8.150 nan 0.000 0.453 55 P HA -0.095 nan 4.420 nan 0.000 0.223 55 P C 1.110 178.455 177.300 0.075 0.000 1.144 55 P CA 0.724 63.749 63.100 -0.126 0.000 0.783 55 P CB -0.081 31.543 31.700 -0.127 0.000 0.771 56 I N -1.352 119.223 120.570 0.008 0.000 2.439 56 I HA -0.094 4.106 4.170 0.050 0.000 0.251 56 I C 2.238 178.374 176.117 0.031 0.000 1.139 56 I CA 1.319 62.631 61.300 0.020 0.000 1.438 56 I CB -0.755 37.229 38.000 -0.028 0.000 1.085 56 I HN 0.001 nan 8.210 nan 0.000 0.427 57 G N -0.664 108.155 108.800 0.032 0.000 2.744 57 G HA2 -0.146 3.844 3.960 0.050 0.000 0.211 57 G HA3 -0.146 3.844 3.960 0.050 0.000 0.211 57 G C 0.903 175.635 174.900 -0.280 0.000 1.143 57 G CA -0.103 44.841 45.100 -0.260 0.000 0.788 57 G HN 0.434 nan 8.290 nan 0.000 0.534 58 W N 0.712 122.080 121.300 0.114 0.000 2.357 58 W HA 0.633 5.320 4.660 0.045 0.000 0.386 58 W C 0.523 177.208 176.519 0.278 0.000 0.889 58 W CA -1.361 56.140 57.345 0.260 0.000 2.425 58 W CB 0.100 29.686 29.460 0.210 0.000 1.244 58 W HN 0.163 nan 8.180 nan 0.000 0.646 59 A N 1.269 124.276 122.820 0.311 0.000 2.313 59 A HA 0.299 4.649 4.320 0.050 0.000 0.261 59 A C 0.703 178.402 177.584 0.192 0.000 1.090 59 A CA -0.184 51.981 52.037 0.213 0.000 0.807 59 A CB 0.508 19.573 19.000 0.108 0.000 1.055 59 A HN 0.174 nan 8.150 nan 0.000 0.492 60 K N -0.250 120.233 120.400 0.139 0.000 2.550 60 K HA 0.220 4.570 4.320 0.050 0.000 0.280 60 K C 1.117 177.731 176.600 0.024 0.000 0.987 60 K CA 1.435 57.770 56.287 0.079 0.000 1.048 60 K CB -0.018 32.516 32.500 0.057 0.000 0.879 60 K HN 1.477 nan 8.250 nan 0.000 0.491 61 G N 1.467 110.248 108.800 -0.032 0.000 2.176 61 G HA2 -0.266 3.723 3.960 0.050 0.000 0.232 61 G HA3 -0.266 3.723 3.960 0.050 0.000 0.232 61 G C 0.519 175.355 174.900 -0.106 0.000 0.986 61 G CA 0.483 45.543 45.100 -0.066 0.000 0.643 61 G HN 0.683 nan 8.290 nan 0.000 0.522 62 T N -2.117 112.361 114.554 -0.127 0.000 3.182 62 T HA 0.475 4.855 4.350 0.050 0.000 0.277 62 T C 1.319 175.786 174.700 -0.388 0.000 1.013 62 T CA 0.857 62.871 62.100 -0.142 0.000 0.900 62 T CB 0.514 69.362 68.868 -0.033 0.000 1.098 62 T HN 0.181 nan 8.240 nan 0.000 0.543 63 E N 2.149 121.923 120.200 -0.710 0.000 2.204 63 E HA 0.183 4.562 4.350 0.050 0.000 0.195 63 E C 1.206 177.417 176.600 -0.649 0.000 0.990 63 E CA 1.159 56.752 56.400 -1.346 0.000 0.821 63 E CB -0.059 29.096 29.700 -0.908 0.000 0.750 63 E HN 0.695 nan 8.360 nan 0.000 0.477 64 A N 0.490 123.115 122.820 -0.325 0.000 3.410 64 A HA 0.327 4.677 4.320 0.050 0.000 0.276 64 A C -0.537 176.988 177.584 -0.097 0.000 0.995 64 A CA -0.534 51.413 52.037 -0.150 0.000 0.934 64 A CB -0.183 18.746 19.000 -0.119 0.000 1.191 64 A HN 0.034 nan 8.150 nan 0.000 0.511 65 L N 0.456 121.630 121.223 -0.081 0.000 2.464 65 L HA 0.284 4.654 4.340 0.050 0.000 0.264 65 L C -2.152 174.700 176.870 -0.030 0.000 1.199 65 L CA -1.719 53.087 54.840 -0.057 0.000 0.818 65 L CB 0.461 42.487 42.059 -0.055 0.000 1.102 65 L HN 0.236 nan 8.230 nan 0.000 0.473 66 P HA 0.166 nan 4.420 nan 0.000 0.276 66 P C -0.443 176.853 177.300 -0.007 0.000 1.243 66 P CA 0.096 63.187 63.100 -0.015 0.000 0.768 66 P CB 0.494 32.183 31.700 -0.018 0.000 0.856 67 N N 0.175 118.877 118.700 0.004 0.000 2.965 67 N HA -0.116 4.653 4.740 0.050 0.000 0.232 67 N C 0.624 176.147 175.510 0.021 0.000 0.913 67 N CA 1.429 54.486 53.050 0.011 0.000 0.981 67 N CB -1.902 36.588 38.487 0.006 0.000 1.077 67 N HN 0.603 nan 8.380 nan 0.000 0.589 68 G N 0.441 109.256 108.800 0.026 0.000 2.554 68 G HA2 0.290 4.280 3.960 0.050 0.000 0.238 68 G HA3 0.290 4.280 3.960 0.050 0.000 0.238 68 G C 0.626 175.576 174.900 0.084 0.000 1.259 68 G CA 0.025 45.158 45.100 0.055 0.000 0.843 68 G HN 0.180 nan 8.290 nan 0.000 0.582 69 E N 0.401 120.673 120.200 0.119 0.000 2.734 69 E HA 0.105 4.485 4.350 0.050 0.000 0.211 69 E C -0.023 176.694 176.600 0.194 0.000 0.991 69 E CA -0.005 56.471 56.400 0.127 0.000 1.065 69 E CB 0.845 30.602 29.700 0.094 0.000 1.047 69 E HN 0.298 nan 8.360 nan 0.000 0.470 70 T N 1.338 116.047 114.554 0.258 0.000 2.797 70 T HA 0.273 4.653 4.350 0.050 0.000 0.279 70 T C 0.152 175.005 174.700 0.256 0.000 0.991 70 T CA -0.569 61.714 62.100 0.305 0.000 0.979 70 T CB 1.785 70.957 68.868 0.506 0.000 0.943 70 T HN -0.111 nan 8.240 nan 0.000 0.444 71 K N 4.233 124.751 120.400 0.195 0.000 2.448 71 K HA 0.086 4.436 4.320 0.050 0.000 0.278 71 K C -1.296 175.432 176.600 0.214 0.000 1.009 71 K CA -1.446 54.944 56.287 0.171 0.000 0.995 71 K CB 0.581 33.160 32.500 0.130 0.000 0.917 71 K HN 0.341 nan 8.250 nan 0.000 0.481 72 P HA -0.161 nan 4.420 nan 0.000 0.223 72 P C 0.086 177.536 177.300 0.250 0.000 1.144 72 P CA 1.237 64.522 63.100 0.307 0.000 0.783 72 P CB 0.370 32.169 31.700 0.165 0.000 0.771 73 E N 0.333 120.631 120.200 0.163 0.000 2.338 73 E HA -0.031 4.349 4.350 0.050 0.000 0.197 73 E C 2.215 178.879 176.600 0.107 0.000 1.007 73 E CA 1.013 57.501 56.400 0.146 0.000 0.849 73 E CB -1.076 28.718 29.700 0.157 0.000 0.774 73 E HN 0.238 nan 8.360 nan 0.000 0.506 74 A N -0.004 122.754 122.820 -0.104 0.000 1.933 74 A HA -0.153 4.197 4.320 0.050 0.000 0.218 74 A C 1.595 178.745 177.584 -0.723 0.000 1.175 74 A CA 1.196 52.726 52.037 -0.845 0.000 0.628 74 A CB -0.614 17.312 19.000 -1.790 0.000 0.814 74 A HN 0.290 nan 8.150 nan 0.000 0.444 75 F N -1.078 118.779 119.950 -0.156 0.000 2.698 75 F HA 0.310 4.867 4.527 0.050 0.000 0.295 75 F C 1.939 177.737 175.800 -0.002 0.000 1.124 75 F CA 0.346 58.319 58.000 -0.045 0.000 1.426 75 F CB -0.181 38.819 39.000 0.001 0.000 1.120 75 F HN 0.300 nan 8.300 nan 0.000 0.583 76 G N -0.264 108.632 108.800 0.161 0.000 2.844 76 G HA2 0.073 4.063 3.960 0.050 0.000 0.204 76 G HA3 0.073 4.063 3.960 0.050 0.000 0.204 76 G C 1.310 176.263 174.900 0.088 0.000 1.815 76 G CA 0.383 45.554 45.100 0.119 0.000 0.739 76 G HN 0.118 nan 8.290 nan 0.000 0.807 77 S N 0.328 116.077 115.700 0.082 0.000 2.400 77 S HA -0.069 4.430 4.470 0.050 0.000 0.232 77 S C 1.501 176.151 174.600 0.083 0.000 1.025 77 S CA 1.658 59.900 58.200 0.070 0.000 0.993 77 S CB -0.197 63.038 63.200 0.058 0.000 0.808 77 S HN 0.368 nan 8.310 nan 0.000 0.478 78 K N 0.900 121.371 120.400 0.118 0.000 2.498 78 K HA 0.334 4.684 4.320 0.050 0.000 0.207 78 K C 1.461 178.144 176.600 0.137 0.000 1.033 78 K CA 0.256 56.649 56.287 0.177 0.000 1.138 78 K CB 0.395 33.097 32.500 0.337 0.000 0.860 78 K HN 0.338 nan 8.250 nan 0.000 0.490 79 S N 1.411 117.149 115.700 0.062 0.000 2.368 79 S HA -0.172 4.328 4.470 0.050 0.000 0.225 79 S C 2.082 176.719 174.600 0.062 0.000 1.030 79 S CA 1.547 59.765 58.200 0.031 0.000 0.999 79 S CB 0.011 63.245 63.200 0.057 0.000 0.844 79 S HN 0.456 nan 8.310 nan 0.000 0.459 80 A N 0.811 123.667 122.820 0.059 0.000 1.969 80 A HA -0.060 4.289 4.320 0.050 0.000 0.218 80 A C 2.073 179.677 177.584 0.034 0.000 1.169 80 A CA 1.665 53.728 52.037 0.043 0.000 0.635 80 A CB -0.731 18.292 19.000 0.038 0.000 0.810 80 A HN 0.772 nan 8.150 nan 0.000 0.445 81 E N -1.420 118.821 120.200 0.069 0.000 2.107 81 E HA -0.155 4.225 4.350 0.050 0.000 0.191 81 E C 1.710 178.318 176.600 0.015 0.000 0.982 81 E CA 0.875 57.322 56.400 0.079 0.000 0.809 81 E CB -0.228 29.591 29.700 0.199 0.000 0.756 81 E HN 0.562 nan 8.360 nan 0.000 0.459 82 F N 1.551 121.339 119.950 -0.271 0.000 2.069 82 F HA -0.207 4.348 4.527 0.046 0.000 0.298 82 F C 1.917 177.470 175.800 -0.411 0.000 1.113 82 F CA 1.530 59.121 58.000 -0.681 0.000 1.214 82 F CB -0.276 38.092 39.000 -1.052 0.000 0.978 82 F HN 0.002 nan 8.300 nan 0.000 0.474 83 L N 0.337 121.475 121.223 -0.142 0.000 2.046 83 L HA -0.236 4.134 4.340 0.050 0.000 0.208 83 L C 2.544 179.337 176.870 -0.129 0.000 1.077 83 L CA 1.975 56.763 54.840 -0.087 0.000 0.747 83 L CB -1.124 40.947 42.059 0.019 0.000 0.896 83 L HN 0.334 nan 8.230 nan 0.000 0.432 84 E N 0.554 120.677 120.200 -0.128 0.000 2.209 84 E HA -0.197 4.182 4.350 0.050 0.000 0.196 84 E C 2.086 178.561 176.600 -0.208 0.000 0.993 84 E CA 1.342 57.669 56.400 -0.121 0.000 0.819 84 E CB -0.302 29.357 29.700 -0.070 0.000 0.745 84 E HN 0.427 nan 8.360 nan 0.000 0.477 85 G N 0.322 108.891 108.800 -0.386 0.000 2.430 85 G HA2 -0.200 3.790 3.960 0.050 0.000 0.216 85 G HA3 -0.200 3.790 3.960 0.050 0.000 0.216 85 G C 0.873 175.431 174.900 -0.570 0.000 1.146 85 G CA 0.492 45.279 45.100 -0.521 0.000 0.793 85 G HN 0.403 nan 8.290 nan 0.000 0.537 86 W N 1.279 122.332 121.300 -0.413 0.000 2.335 86 W HA 0.031 4.722 4.660 0.052 0.000 0.311 86 W C 2.663 179.050 176.519 -0.220 0.000 1.213 86 W CA 1.181 58.316 57.345 -0.349 0.000 1.274 86 W CB -0.093 29.134 29.460 -0.389 0.000 1.148 86 W HN 0.115 nan 8.180 nan 0.000 0.498 87 K N 0.075 120.479 120.400 0.006 0.000 2.148 87 K HA -0.041 4.308 4.320 0.050 0.000 0.204 87 K C 2.297 178.869 176.600 -0.048 0.000 1.050 87 K CA 1.300 57.578 56.287 -0.015 0.000 0.942 87 K CB -0.547 31.937 32.500 -0.027 0.000 0.724 87 K HN 0.143 nan 8.250 nan 0.000 0.446 88 A N 1.344 124.107 122.820 -0.094 0.000 1.930 88 A HA -0.114 4.235 4.320 0.050 0.000 0.217 88 A C 2.089 179.610 177.584 -0.105 0.000 1.175 88 A CA 0.960 52.934 52.037 -0.105 0.000 0.627 88 A CB -0.410 18.504 19.000 -0.144 0.000 0.815 88 A HN 0.208 nan 8.150 nan 0.000 0.443 89 L N -0.331 120.818 121.223 -0.123 0.000 2.093 89 L HA -0.012 4.358 4.340 0.050 0.000 0.208 89 L C 2.650 179.491 176.870 -0.047 0.000 1.085 89 L CA 1.878 56.653 54.840 -0.109 0.000 0.755 89 L CB -0.620 41.392 42.059 -0.079 0.000 0.904 89 L HN 0.343 nan 8.230 nan 0.000 0.435 90 A N -1.515 121.299 122.820 -0.011 0.000 1.877 90 A HA -0.203 4.146 4.320 0.050 0.000 0.216 90 A C 2.272 179.848 177.584 -0.014 0.000 1.186 90 A CA 2.345 54.380 52.037 -0.002 0.000 0.620 90 A CB -1.199 17.805 19.000 0.008 0.000 0.822 90 A HN 0.475 nan 8.150 nan 0.000 0.443 91 T N -0.019 114.521 114.554 -0.024 0.000 2.708 91 T HA -0.104 4.276 4.350 0.050 0.000 0.266 91 T C 1.796 176.483 174.700 -0.021 0.000 1.037 91 T CA 1.472 63.560 62.100 -0.021 0.000 1.146 91 T CB -0.239 68.612 68.868 -0.027 0.000 0.865 91 T HN 0.444 nan 8.240 nan 0.000 0.435 92 E N 1.257 121.434 120.200 -0.038 0.000 2.204 92 E HA -0.015 4.365 4.350 0.050 0.000 0.194 92 E C 2.523 179.116 176.600 -0.012 0.000 0.989 92 E CA 0.634 57.016 56.400 -0.031 0.000 0.824 92 E CB -0.339 29.322 29.700 -0.065 0.000 0.756 92 E HN 0.398 nan 8.360 nan 0.000 0.477 93 S N 0.304 115.994 115.700 -0.017 0.000 2.383 93 S HA -0.081 4.419 4.470 0.050 0.000 0.227 93 S C 2.072 176.688 174.600 0.026 0.000 1.026 93 S CA 1.259 59.466 58.200 0.011 0.000 0.981 93 S CB -0.211 62.992 63.200 0.006 0.000 0.818 93 S HN 0.263 nan 8.310 nan 0.000 0.472 94 T N 2.447 117.009 114.554 0.013 0.000 2.777 94 T HA -0.041 4.338 4.350 0.050 0.000 0.266 94 T C 1.744 176.456 174.700 0.020 0.000 1.040 94 T CA 1.069 63.179 62.100 0.016 0.000 1.141 94 T CB -0.172 68.700 68.868 0.007 0.000 0.868 94 T HN 0.412 nan 8.240 nan 0.000 0.444 95 K N 0.708 121.119 120.400 0.018 0.000 2.097 95 K HA -0.029 4.321 4.320 0.050 0.000 0.206 95 K C 2.180 178.803 176.600 0.038 0.000 1.049 95 K CA 0.925 57.226 56.287 0.022 0.000 0.933 95 K CB -0.369 32.141 32.500 0.017 0.000 0.717 95 K HN 0.188 nan 8.250 nan 0.000 0.442 96 L N 1.058 122.311 121.223 0.051 0.000 2.131 96 L HA -0.116 4.254 4.340 0.050 0.000 0.210 96 L C 2.217 179.129 176.870 0.069 0.000 1.092 96 L CA 1.390 56.278 54.840 0.080 0.000 0.759 96 L CB -0.402 41.729 42.059 0.120 0.000 0.903 96 L HN 0.118 nan 8.230 nan 0.000 0.435 97 A N -0.157 122.695 122.820 0.053 0.000 1.865 97 A HA -0.192 4.158 4.320 0.050 0.000 0.217 97 A C 2.477 180.078 177.584 0.029 0.000 1.191 97 A CA 2.089 54.149 52.037 0.039 0.000 0.623 97 A CB -1.308 17.712 19.000 0.032 0.000 0.826 97 A HN 0.567 nan 8.150 nan 0.000 0.444 98 A N -0.455 122.381 122.820 0.027 0.000 1.902 98 A HA 0.186 4.536 4.320 0.050 0.000 0.217 98 A C 2.479 180.079 177.584 0.026 0.000 1.181 98 A CA 2.136 54.186 52.037 0.022 0.000 0.623 98 A CB -0.971 18.041 19.000 0.019 0.000 0.818 98 A HN 1.128 nan 8.150 nan 0.000 0.443 99 A N -0.412 122.429 122.820 0.036 0.000 2.014 99 A HA 0.289 4.639 4.320 0.050 0.000 0.218 99 A C 2.396 180.004 177.584 0.040 0.000 1.163 99 A CA 1.621 53.684 52.037 0.043 0.000 0.652 99 A CB -0.768 18.267 19.000 0.058 0.000 0.808 99 A HN 0.963 nan 8.150 nan 0.000 0.449 100 A N 0.253 123.094 122.820 0.035 0.000 1.933 100 A HA -0.149 4.201 4.320 0.050 0.000 0.218 100 A C 2.075 179.659 177.584 -0.001 0.000 1.175 100 A CA 1.785 53.830 52.037 0.013 0.000 0.628 100 A CB -0.354 18.649 19.000 0.004 0.000 0.814 100 A HN 0.538 nan 8.150 nan 0.000 0.444 101 K N -0.300 120.104 120.400 0.006 0.000 2.155 101 K HA 0.100 4.450 4.320 0.050 0.000 0.203 101 K C 2.198 178.800 176.600 0.004 0.000 1.052 101 K CA 0.882 57.169 56.287 0.001 0.000 0.948 101 K CB -0.233 32.269 32.500 0.004 0.000 0.728 101 K HN 0.417 nan 8.250 nan 0.000 0.448 102 A N 1.257 124.084 122.820 0.012 0.000 1.930 102 A HA 0.134 4.484 4.320 0.050 0.000 0.217 102 A C 1.036 178.630 177.584 0.017 0.000 1.175 102 A CA 1.469 53.516 52.037 0.015 0.000 0.627 102 A CB -0.192 18.821 19.000 0.021 0.000 0.815 102 A HN 0.401 nan 8.150 nan 0.000 0.443 103 G N -3.225 105.587 108.800 0.020 0.000 2.352 103 G HA2 0.306 4.296 3.960 0.050 0.000 0.302 103 G HA3 0.306 4.296 3.960 0.050 0.000 0.302 103 G C -2.488 172.442 174.900 0.050 0.000 1.370 103 G CA -0.042 45.071 45.100 0.022 0.000 0.918 103 G HN -0.111 nan 8.290 nan 0.000 0.610 104 P HA -0.007 nan 4.420 nan 0.000 0.218 104 P C 0.704 178.166 177.300 0.270 0.000 1.149 104 P CA 1.428 64.632 63.100 0.174 0.000 0.817 104 P CB 0.234 32.039 31.700 0.176 0.000 0.785 105 D N -0.013 120.477 120.400 0.149 0.000 2.162 105 D HA -0.016 4.654 4.640 0.050 0.000 0.203 105 D C 2.076 178.428 176.300 0.087 0.000 0.967 105 D CA 1.188 55.249 54.000 0.103 0.000 0.840 105 D CB -0.376 40.460 40.800 0.061 0.000 0.972 105 D HN 0.124 nan 8.370 nan 0.000 0.482 106 A N 0.897 123.765 122.820 0.080 0.000 1.968 106 A HA -0.064 4.286 4.320 0.050 0.000 0.217 106 A C 2.126 179.765 177.584 0.091 0.000 1.169 106 A CA 0.527 52.603 52.037 0.066 0.000 0.638 106 A CB -0.448 18.583 19.000 0.052 0.000 0.812 106 A HN 0.198 nan 8.150 nan 0.000 0.446 107 L N -0.009 121.290 121.223 0.126 0.000 2.017 107 L HA -0.120 4.250 4.340 0.050 0.000 0.208 107 L C 2.150 179.132 176.870 0.187 0.000 1.073 107 L CA 2.219 57.152 54.840 0.156 0.000 0.745 107 L CB -0.512 41.641 42.059 0.158 0.000 0.894 107 L HN 0.299 nan 8.230 nan 0.000 0.432 108 K N -0.489 120.034 120.400 0.205 0.000 2.063 108 K HA -0.173 4.177 4.320 0.050 0.000 0.208 108 K C 2.081 178.710 176.600 0.047 0.000 1.048 108 K CA 1.468 57.797 56.287 0.070 0.000 0.928 108 K CB -0.418 32.038 32.500 -0.072 0.000 0.713 108 K HN 0.531 nan 8.250 nan 0.000 0.442 109 A N 1.057 123.908 122.820 0.051 0.000 1.877 109 A HA -0.244 4.105 4.320 0.050 0.000 0.216 109 A C 2.116 179.736 177.584 0.059 0.000 1.186 109 A CA 1.726 53.787 52.037 0.041 0.000 0.620 109 A CB -0.494 18.526 19.000 0.034 0.000 0.822 109 A HN 0.262 nan 8.150 nan 0.000 0.443 110 Q N -0.251 119.595 119.800 0.077 0.000 2.172 110 Q HA 0.105 4.475 4.340 0.050 0.000 0.200 110 Q C 1.913 177.994 176.000 0.136 0.000 0.964 110 Q CA 1.712 57.567 55.803 0.087 0.000 0.855 110 Q CB -0.597 28.188 28.738 0.079 0.000 0.918 110 Q HN 0.538 nan 8.270 nan 0.000 0.444 111 A N 0.263 123.190 122.820 0.179 0.000 1.972 111 A HA -0.049 4.300 4.320 0.050 0.000 0.219 111 A C 2.253 180.022 177.584 0.308 0.000 1.169 111 A CA 1.667 53.888 52.037 0.307 0.000 0.635 111 A CB -1.024 18.096 19.000 0.200 0.000 0.810 111 A HN 0.511 nan 8.150 nan 0.000 0.446 112 A N -0.074 122.844 122.820 0.162 0.000 1.877 112 A HA 0.158 4.508 4.320 0.050 0.000 0.216 112 A C 2.486 180.122 177.584 0.088 0.000 1.186 112 A CA 2.024 54.129 52.037 0.114 0.000 0.620 112 A CB -0.976 18.057 19.000 0.056 0.000 0.822 112 A HN 1.065 nan 8.150 nan 0.000 0.443 113 A N -1.176 121.682 122.820 0.064 0.000 1.969 113 A HA -0.016 4.334 4.320 0.050 0.000 0.218 113 A C 2.219 179.796 177.584 -0.011 0.000 1.169 113 A CA 2.094 54.144 52.037 0.020 0.000 0.635 113 A CB -0.955 18.055 19.000 0.016 0.000 0.810 113 A HN 0.438 nan 8.150 nan 0.000 0.445 114 T N -0.562 113.998 114.554 0.009 0.000 2.942 114 T HA 0.050 4.429 4.350 0.050 0.000 0.265 114 T C 1.941 176.470 174.700 -0.285 0.000 1.062 114 T CA 1.032 63.055 62.100 -0.128 0.000 1.139 114 T CB -0.359 68.462 68.868 -0.078 0.000 0.883 114 T HN 0.530 nan 8.240 nan 0.000 0.468 115 G N 1.682 110.431 108.800 -0.085 0.000 2.422 115 G HA2 -0.176 3.814 3.960 0.050 0.000 0.218 115 G HA3 -0.176 3.814 3.960 0.050 0.000 0.218 115 G C 1.621 176.450 174.900 -0.117 0.000 1.140 115 G CA 0.410 45.454 45.100 -0.094 0.000 0.775 115 G HN 0.281 nan 8.290 nan 0.000 0.545 116 K N 0.506 120.860 120.400 -0.077 0.000 2.113 116 K HA -0.074 4.276 4.320 0.050 0.000 0.208 116 K C 2.571 179.078 176.600 -0.155 0.000 1.047 116 K CA 1.121 57.357 56.287 -0.085 0.000 0.928 116 K CB -0.476 31.990 32.500 -0.057 0.000 0.716 116 K HN 0.268 nan 8.250 nan 0.000 0.446 117 V N 0.815 120.602 119.914 -0.212 0.000 2.358 117 V HA -0.312 3.837 4.120 0.050 0.000 0.246 117 V C 2.595 178.468 176.094 -0.368 0.000 1.047 117 V CA 1.759 63.897 62.300 -0.269 0.000 1.035 117 V CB -0.629 31.028 31.823 -0.277 0.000 0.658 117 V HN 0.365 nan 8.190 nan 0.000 0.452 118 C N -0.246 118.797 119.300 -0.428 0.000 2.436 118 C HA -0.178 4.312 4.460 0.050 0.000 0.277 118 C C 2.700 177.342 174.990 -0.581 0.000 1.241 118 C CA 1.106 59.776 59.018 -0.579 0.000 1.721 118 C CB -1.013 26.419 27.740 -0.513 0.000 2.043 118 C HN 0.554 nan 8.230 nan 0.000 0.472 119 K N 1.295 121.511 120.400 -0.306 0.000 2.009 119 K HA -0.172 4.178 4.320 0.050 0.000 0.210 119 K C 2.267 178.794 176.600 -0.122 0.000 1.049 119 K CA 1.731 57.932 56.287 -0.144 0.000 0.929 119 K CB -0.417 32.049 32.500 -0.055 0.000 0.714 119 K HN 0.428 nan 8.250 nan 0.000 0.440 120 A N 0.838 123.575 122.820 -0.138 0.000 1.859 120 A HA -0.289 4.060 4.320 0.050 0.000 0.217 120 A C 2.494 180.022 177.584 -0.092 0.000 1.198 120 A CA 2.061 54.032 52.037 -0.110 0.000 0.629 120 A CB -1.467 17.466 19.000 -0.112 0.000 0.830 120 A HN 0.679 nan 8.150 nan 0.000 0.446 121 C N -0.922 118.291 119.300 -0.144 0.000 2.425 121 C HA -0.110 4.380 4.460 0.050 0.000 0.277 121 C C 2.555 177.642 174.990 0.162 0.000 1.280 121 C CA 1.336 60.346 59.018 -0.013 0.000 1.744 121 C CB -1.768 25.794 27.740 -0.296 0.000 1.989 121 C HN 0.726 nan 8.230 nan 0.000 0.491 122 H N -0.148 118.923 119.070 0.001 0.000 2.353 122 H HA -0.127 4.449 4.556 0.034 0.000 0.300 122 H C 2.288 177.626 175.328 0.016 0.000 1.090 122 H CA 1.687 57.760 56.048 0.042 0.000 1.327 122 H CB -0.102 29.678 29.762 0.031 0.000 1.383 122 H HN 0.607 nan 8.280 nan 0.000 0.508 123 E N 0.391 120.654 120.200 0.104 0.000 2.130 123 E HA -0.182 4.197 4.350 0.050 0.000 0.196 123 E C 1.990 178.546 176.600 -0.074 0.000 0.998 123 E CA 1.033 57.438 56.400 0.008 0.000 0.806 123 E CB 0.145 29.830 29.700 -0.025 0.000 0.738 123 E HN 0.511 nan 8.360 nan 0.000 0.459 124 E N -1.011 119.090 120.200 -0.165 0.000 2.166 124 E HA -0.012 4.368 4.350 0.050 0.000 0.192 124 E C 1.249 177.525 176.600 -0.541 0.000 0.967 124 E CA 0.679 56.796 56.400 -0.472 0.000 0.840 124 E CB 0.279 29.406 29.700 -0.954 0.000 0.795 124 E HN 0.267 nan 8.360 nan 0.000 0.470 125 F N 0.089 120.053 119.950 0.023 0.000 2.767 125 F HA 0.234 4.789 4.527 0.047 0.000 0.323 125 F C 0.827 176.655 175.800 0.046 0.000 1.091 125 F CA -0.351 57.651 58.000 0.004 0.000 1.192 125 F CB 1.050 40.050 39.000 0.000 0.000 1.056 125 F HN -0.312 nan 8.300 nan 0.000 0.571 126 K N 1.266 121.796 120.400 0.217 0.000 2.211 126 K HA 0.193 4.543 4.320 0.050 0.000 0.275 126 K C 0.808 177.460 176.600 0.087 0.000 1.024 126 K CA -0.199 56.178 56.287 0.151 0.000 0.887 126 K CB 1.468 33.999 32.500 0.051 0.000 1.084 126 K HN 0.072 nan 8.250 nan 0.000 0.463 127 Q N 1.526 121.379 119.800 0.088 0.000 2.016 127 Q HA -0.145 4.225 4.340 0.050 0.000 0.200 127 Q C 0.295 176.318 176.000 0.038 0.000 0.978 127 Q CA 1.777 57.618 55.803 0.063 0.000 0.833 127 Q CB 0.161 28.943 28.738 0.074 0.000 0.895 127 Q HN 0.758 nan 8.270 nan 0.000 0.427 128 D N 0.000 120.418 120.400 0.030 0.000 6.856 128 D HA 0.000 4.670 4.640 0.050 0.000 0.175 128 D CA 0.000 54.010 54.000 0.017 0.000 0.868 128 D CB 0.000 40.812 40.800 0.020 0.000 0.688 128 D HN 0.000 nan 8.370 nan 0.000 0.683